Molecule

ID:130605

General Information
Structure
MolImage
Molecular Formula
C₅H₇NaO₃S
Molecular Mass
170.16205
Exact Mass
170.00135937
Charge
0
InChI
InChI=1S/C5H8O3S.Na/c1-9-3-2-4(6)5(7)8;/h2-3H2,1H3,(H,7,8);/q;+1/p-1
InChIKey
IFSCKRWNXKWTLR-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C(=O)CCSC.[Na+]
Isomeric Smiles
CSCCC(=O)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
3.3037925
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.0552672
LogD (pH = 7.4)
-2.301284
Log P
1.1240172
Molar Refractivity
45.908
Polarizability
13.565307
Polar Surface Area
57.2
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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